3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol

C13H19FN2O3 — CID 113244291

IUPAC3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-2-4-10(7-8-17)9-15-12-6-3-5-11(14)13(12)16(18)19/h3,5-6,10,15,17H,2,4,7-9H2,1H3
InChIKeyAUCLJQJEZXOOOI-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.94
Rot. Bonds8

About 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol

3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol (PubChem CID 113244291) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
PubChem CID113244291
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-2-4-10(7-8-17)9-15-12-6-3-5-11(14)13(12)16(18)19/h3,5-6,10,15,17H,2,4,7-9H2,1H3
InChIKeyAUCLJQJEZXOOOI-UHFFFAOYSA-N
XLogP2.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 133314758
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline
CID 106231741
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
CID 133308203
3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
CID 106115581
2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114749635
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
N-ethyl-2-(3-fluoro-2-nitroanilino)acetamide
CID 60788724
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
CID 112698378
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol?
The IUPAC name of 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol (CID 113244291) is 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol.
What is the SMILES notation for 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol?
The canonical SMILES for 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol is CCCC(CCO)CNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol?
The InChIKey is AUCLJQJEZXOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-2-4-10(7-8-17)9-15-12-6-3-5-11(14)13(12)16(18)19/h3,5-6,10,15,17H,2,4,7-9H2,1H3.
What are the key properties of 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol?
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol has a molecular weight of 270.30 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol is sourced from PubChem (CID 113244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).